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	hartrees
Energy at 0K	-229.351038
Energy at 298.15K	-229.349128
HF Energy	-229.351038
Nuclear repulsion energy	142.698693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3421	3374	0.00
2	Σ_g	2238	2208	0.00
3	Σ_g	2042	2014	0.00
4	Σ_g	637	628	0.00
5	Σ_u	3421	3374	273.34
6	Σ_u	2168	2138	1.41
7	Σ_u	1215	1198	3.85
8	Π_g	724	714	0.00
8	Π_g	724	714	0.00
9	Π_g	528	521	0.00
9	Π_g	528	521	0.00
10	Π_g	286	282	0.00
10	Π_g	286	282	0.00
11	Π_u	587	579	6.48
11	Π_u	587	579	6.48
12	Π_u	538	531	96.95
12	Π_u	538	531	96.95
13	Π_u	116	114	3.28
13	Π_u	116	114	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.620
C2	0.000	0.000	-0.620
C3	0.000	0.000	1.974
C4	0.000	0.000	-1.974
C5	0.000	0.000	3.203
C6	0.000	0.000	-3.203
H7	0.000	0.000	4.276
H8	0.000	0.000	-4.276

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2393	1.3545	2.5938	2.5835	3.8229	3.6566	4.8960
C2	1.2393		2.5938	1.3545	3.8229	2.5835	4.8960	3.6566
C3	1.3545	2.5938		3.9483	1.2290	5.1773	2.3021	6.2504
C4	2.5938	1.3545	3.9483		5.1773	1.2290	6.2504	2.3021
C5	2.5835	3.8229	1.2290	5.1773		6.4064	1.0731	7.4795
C6	3.8229	2.5835	5.1773	1.2290	6.4064		7.4795	1.0731
H7	3.6566	4.8960	2.3021	6.2504	1.0731	7.4795		8.5526
H8	4.8960	3.6566	6.2504	2.3021	7.4795	1.0731	8.5526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	180.000	C4	C6	H8	180.000

All results from a given calculation for C₆H₂ (hexatriyne)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.290
2	C	0.290
3	C	0.443
4	C	0.443
5	C	-0.951
6	C	-0.951
7	H	0.219
8	H	0.219

<r²>	228.421
(<r²>)^1/2	15.114

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)